MMsINC Database Search


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MMsINC code: MMs01463601

Type: Neutral
Formula: C₁₀H₁₀ClNO₄

SMILES:

Clc1ccccc1OCC(OCC(=O)N)=O

InChI:

InChI=1/C10H10ClNO4/c11-7-3-1-2-4-8(7)15-6-10(14)16-5-9(12)13/h1-4H,5-6H2,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6252 kcal/mol

Physical Properties
Molecular Weight: 243.646 g/mol	logS: -2.85628	SlogP: 0.7473	Reactive groups: 1

Topological Properties
Globularity: 0.0078646	Sterimol/B1: 2.37383	Sterimol/B2: 2.37653	Sterimol/B3: 2.54215
Sterimol/B4: 6.45739	Sterimol/L: 15.6186

Surface and Volume Properties
Accessible surface: 450.538	Positive charged surface: 241.917	Negative charged surface: 208.62	Volume: 208.125
Hydrophobic surface: 294.667	Hydrophilic surface: 155.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.